@article{Mullin:12,
author = {Mullin, Jonathan and Schatz, George C.},
title = {Combined Linear Response Quantum Mechanics and Classical Electrodynamics (QM/ED) Method for the Calculation of Surface-Enhanced Raman Spectra},
journal = {The Journal of Physical Chemistry A},
volume = {116},
number = {8},
pages = {1931-1938},
year = {2012},
doi = {10.1021/jp2087829},

URL = {http://pubs.acs.org/doi/abs/10.1021/jp2087829},
eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp2087829},
abstract = { A multiscale method is presented that allows for evaluation of
                  plasmon-enhanced optical properties of
                  nanoparticle/molecule complexes with no additional cost
                  compared to standard electrodynamics (ED) and linear
                  response quantum mechanics (QM) calculations for the
                  particle and molecule, respectively, but with
                  polarization and orientation effects automatically
                  described. The approach first calculates the total field
                  of the nanoparticle by ED using the finite difference
                  time domain (FDTD) method. The field intensity in the
                  frequency domain as a function of distance from the
                  nanoparticle is calculated via a Fourier transform. The
                  molecular optical properties are then calculated with QM
                  in the frequency domain in the presence of the total
                  field of the nanoparticle. Back-coupling due to dipolar
                  reradiation effects is included in the single-molecule
                  plane wave approximation. The effects of polarization and
                  partial orientation averaging are considered. The QM/ED
                  method is evaluated for the well-characterized test case
                  of surface-enhanced Raman scattering (SERS) of pyridine
                  bound to silver, as well as for the resonant Raman
                  chromophore rhodamine 6G. The electromagnetic
                  contribution to the enhancement factor is 104 for
                  pyridine and 102 for rhodamine 6G. }
}

@article{chen:10,
author = {Chen, Hanning and McMahon, Jeffrey M. and Ratner, Mark A. and Schatz, George C.},
title = {Classical Electrodynamics Coupled to Quantum Mechanics for Calculation of Molecular Optical Properties: a RT-TDDFT/FDTD Approach},
journal = {The Journal of Physical Chemistry C},
volume = {114},
number = {34},
pages = {14384-14392},
year = {2010},
doi = {10.1021/jp1043392},
URL = {http://pubs.acs.org/doi/abs/10.1021/jp1043392},
eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp1043392},
abstract = { A new multiscale computational methodology was developed to
                  effectively incorporate the scattered electric field of a
                  plasmonic nanoparticle into a quantum mechanical (QM)
                  optical property calculation for a nearby dye
                  molecule. For a given location of the dye molecule with
                  respect to the nanoparticle, a frequency-dependent
                  scattering response function was first determined by the
                  classical electrodynamics (ED) finite-difference
                  time-domain (FDTD) approach. Subsequently, the
                  time-dependent scattered electric field at the dye
                  molecule was calculated using the FDTD scattering
                  response function through a multidimensional Fourier
                  transform to reflect the effect of polarization of the
                  nanoparticle on the local field at the molecule. Finally,
                  a real-time time-dependent density function theory
                  (RT-TDDFT) approach was employed to obtain a desired
                  optical property (such as absorption cross section) of
                  the dye molecule in the presence of the nanoparticle’s
                  scattered electric field. Our hybrid QM/ED methodology
                  was demonstrated by investigating the absorption spectrum
                  of the N3 dye molecule and the Raman spectrum of
                  pyridine, both of which were shown to be significantly
                  enhanced by a 20 nm diameter silver sphere. In contrast
                  to traditional quantum mechanical optical calculations in
                  which the field at the molecule is entirely determined by
                  intensity and polarization direction of the incident
                  light, in this work we show that the light propagation
                  direction as well as polarization and intensity are
                  important to nanoparticle-bound dye molecule response. At
                  no additional computation cost compared to conventional
                  ED and QM calculations, this method provides a reliable
                  way to couple the response of the dye molecule’s
                  individual electrons to the collective dielectric
                  response of the nanoparticle. }
}

@article{Masiello:10,
Author = {Masiello, David J. and Schatz, George C.},
Title = {{On the linear response and scattering of an interacting
                  molecule-metal system}},
Journal = {{JOURNAL OF CHEMICAL PHYSICS}},
Year = {{2010}},
Volume = {{132}},
Number = {{6}},
Month = {{FEB 14}},
Abstract = {{A many-body Green's function approach to the microscopic
                  theory of plasmon-enhanced spectroscopy is presented
                  within the context of localized surface-plasmon resonance
                  spectroscopy and applied to investigate the coupling
                  between quantum-molecular and classical-plasmonic
                  resonances in monolayer-coated silver nanoparticles.
                  Electronic propagators or Green's functions, accounting
                  for the repeated polarization interaction between a
                  single molecule and its image in a nearby nanoscale
                  metal, are explicitly computed and used to construct the
                  linear-response properties of the combined molecule-metal
                  system to an external electromagnetic
                  perturbation. Shifting and finite lifetime of states
                  appear rigorously and automatically within our approach
                  and reveal an intricate coupling between molecule and
                  metal not fully described by previous
                  theories. Self-consistent incorporation of this
                  quantum-molecular response into the
                  continuum-electromagnetic scattering of the
                  molecule-metal target is exploited to compute the
                  localized surface-plasmon resonance wavelength shift with
                  respect to the bare metal from first principles.}},
Publisher = {{AMER INST PHYSICS}},
Address = {{CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1,
   MELVILLE, NY 11747-4501 USA}},
Type = {{Article}},
Language = {{English}},
Affiliation = {{Masiello, DJ (Reprint Author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA.
   Masiello, David J.; Schatz, George C., Northwestern Univ, Dept Chem, Evanston, IL 60208 USA.}},
DOI = {{10.1063/1.3308624}},
Article-Number = {{064102}},
ISSN = {{0021-9606}},
Keywords = {{ab initio calculations; Green's function methods; localised modes;
   monolayers; nanoparticles; perturbation techniques; scattering; silver;
   surface plasmon resonance}},
Keywords-Plus = {{ENHANCED RAMAN-SCATTERING; SILVER NANOPARTICLES; PLASMON; SPECTROSCOPY;
   RESONANCES; INTENSITY}},
Research-Areas = {{Physics}},
Web-of-Science-Categories  = {{Physics, Atomic, Molecular \& Chemical}},
Author-Email = {{masiello@chem.northwestern.edu
   schatz@chem.northwestern.edu}},
Number-of-Cited-References = {{27}},
Times-Cited = {{15}},
Journal-ISO = {{J. Chem. Phys.}},
Doc-Delivery-Number = {{555MR}},
Unique-ID = {{ISI:000274516400002}},
}

@article{Bao:13,
author = {Bao, G. and Liu, D. and Luo, S.},
title = {A Multiscale Method for Optical Responses of Nanostructures},
journal = {SIAM Journal on Applied Mathematics},
volume = {73},
number = {2},
pages = {741-756},
year = {2013},
doi = {10.1137/12087147X},
URL = {http://epubs.siam.org/doi/abs/10.1137/12087147X},
eprint = {http://epubs.siam.org/doi/pdf/10.1137/12087147X}
}